幾類典型有機化合物的化學(xué)結(jié)構(gòu)表征及定量構(gòu)效關(guān)系研究.pdf

1、重慶大學(xué)碩士學(xué)位論文幾類典型有機化合物的化學(xué)結(jié)構(gòu)表征及定量構(gòu)效關(guān)系研究姓名：林治華申請學(xué)位級別：碩士專業(yè)：物理化學(xué)指導(dǎo)教師：李志良20000601重慶大學(xué)碩士論文ABSTRCTDi仃brentpropertiesofvariouss蛐esincludingphysieechemicalpropertyandbiologicalactivitydependupontheirmolecularsmactureQuantitativesauc

2、turepmperty／activitymlalionship，whichinves缸atesquantitativelyontherelationshipsbetweenvariouspropertyandmoleculars蟣lcturehasbecomeOmofthemostimportantfundamentalaleAsinpureandappliedchemistryInRecentyearsthisfieldhasbeen

3、moreactivedomainwhichcov∞quantitativestructmepmpertyrelationship(QSPR)quantitativestruc惻vityrelationship(QSAR)，quantitativestructureretentionrelationship(QSRR)andquantitativesmacanespeclremrelationship(oSSR)，etcThequanti

4、tative咖propcrtyRmctionactivitymlalionshipstudyisafrontofphannacenticalchemistryenvirormaentalchemimycomputechemistryandnewdrugandmateridinnovationInthisthesis，AnewtopologicalindexMolecularDismEdgeTopologicalIndex(MDEV)，h

5、asbeenproposedandappliedinvariousfieldsfor髂dm№andpredictingphysicochemicalpropertiesofoTganiccompoundsTllisthesisincludesfivechaptemInthefirstchapterChapterlIacriticalreviewwasmadeontheprogressandapplicationofOSARSomebas

6、icconceptandprinciplesofmoleculartopologyandtheirapplicatiominQSARw啪describedsystematicallySometopologicalindiceswerealsointroducedFromthesecondto6蛐d1釉自懿thisthesisfocusesOiltheapproachesandapplicatioilsofMolecularDistanc

7、eEdge(MDE)vectorInChapter2the慨vectorwssimproved船itsmodifiedformsandusedtoquantitativestructumpropertymlatlonship(QSPR)studyforphysicalpropertiesandthermodynamicproperdesofhydrocarbonsandtheirderivativescompoundswithsingl

8、efunctiongroup111eresultsshowthatthe～DEhasgoodcharacterksticsofgeneraldescriptorsforchemicalstructtuesincludingK曲s廿ueanvlselectivityexcellentpropertycorrelationandfollexpansionillto鰳AnewmoleculardislmacecxnmectivityvlxJt

9、orofalkanesisdevelopedtodescribethemolecular$1／BetBmofvariouscompoundsQuantitativeslnlccalrepropertyrelationshipon130ilirlgpointof150allmnesfrom硼e口口0咄tencarbon劬咖sisproposedbymultiplelinearregression(MLR)methodrn∞r(nóng)esultsh

10、owsthatthenewmoleculardistanceconnectivityvectorhasbothexcellentsmlctmalselectivityandM曲propertycorrelationFurtheradistanceconnectivityindexwesproposedandusedtoQSPRstudywithgoodresults(P≥098)InthethirdchaptertheaqlleOLks

11、sohbmtyandoctanoFwaterpartitioncne伍cientswereestimatedandpredictedwiththeclassicalMDEandlllemodified～∞Eveclorsformonosubstituledorganiccompoundsincludingallpl碰chydroearbom，alcohol，aromatichydrocarbonsandst)onSeveralestim

12、ationandprediedonmodelswereproposedwithgoodresultsFtmhermorethestructuresofcomplexcompoudssuch∞halogenatedbenzenehalogenatedphenylaminepolychlorin擻lbiphenylswemch盯瓠枷蜀edandgoodQSARmodelsw啪established(1t≥095)Intheforthchap

13、terseveralgoodmodelsofqumatitativestrumaeretanfionrelationship(。SRR)WereperformedonvariouscompoondsjIlcludit培81kene，alkylphenyls，polychiorinateddibenzodioxinp01ychiorinateddibermofuransandsomecompoundsofenviromentsinteav

14、stsInthefifthcl】a咖；amodified姚basedonthefimdamantalskeletongroupofdrugmoleculeswasproposedandQSARstudiesonNNdimethyl2bromo(substitotedphenyl)ethylaminederivaliveswasperformedwithbetterresultsthanthoseofthereferenceMoreove

15、rarwsetofparamete侶calledthee奴細(xì)m留腳姆edge㈣vectorw砸proposedandappliedtocharacterizethepeptidesmletlz島thenthecorrelationbetweenmolecularsmlemreandbiologicalactivitieshasbeendiscussedforpeptidestheresultsshowthatEEVbehavequitw

16、ellInthefinalchapterchapter6，basedonabovementionedresultscontributedfirmOBrlaboratoryapmlimineryconclusionmaybemade：theclassicalandmodifiedMDEh皿Cand～圯Evectorsarequituse礎(chǔ)structuraldescriptorparametersSomesuggestionswerepr